3-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 491779
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-8-7-16(11-19(18)25-2)20(23)17-6-4-10-22(14-17)13-15-5-3-9-21-12-15/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3
• InChIKey: JIAIMUNFTBVBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyridine
• Synonyms: (3,4-dimethoxyphenyl)[1-(3-pyridinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.54041
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2156482
• LogD (pH = 7.4): 1.911265
• Log P: 2.3648849
• Molar Refractivity: 97.4152 cm^3
• Polarizability: 37.795986 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -1.69
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4